MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00863198

Type: Ionized
Formula: C₂₀H₁₂NO₇S-

SMILES:

S(=O)(=O)(c1ccc(cc1)C(=O)[O-])c1cc2c(cc1)C(=O)N(Cc1occc1)C2=
O

InChI:

InChI=1/C20H13NO7S/c22-18-16-8-7-15(29(26,27)14-5-3-12(4-6-14)20(24)25)10-17(16)19(23)21(18)11-13-2-1-9-28-13/h1-10H,11H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.705 kcal/mol

Physical Properties
Molecular Weight: 410.382 g/mol	logS: -5.6486	SlogP: 1.5385	Reactive groups: 0

Topological Properties
Globularity: 0.0969774	Sterimol/B1: 3.34702	Sterimol/B2: 3.71311	Sterimol/B3: 5.6278
Sterimol/B4: 6.08808	Sterimol/L: 18.1595

Surface and Volume Properties
Accessible surface: 616.695	Positive charged surface: 257.398	Negative charged surface: 359.298	Volume: 337.25
Hydrophobic surface: 380.849	Hydrophilic surface: 235.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00863197
CHEMDIV-ZINC01141783